CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190212 (2532391)

Formula C₁₈H₁₆Cl₂F₃N₃O₄S₂

MW 530.37

InChIKey XXHWCBTXYNBHLO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.7

logP 4.7552

PSA 123.41

MR 121.864

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.26283

PM7_Total_Energy_ev -6449.63373

PM7_Electronic_Energy_ev -50633.17309

PM7_Dipole_Debye 2.62464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 441.96

PM7_COSMO_Volue_cubic_ang 527.77

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.988479064349578

OPENEYE_Name 2-[(3~{S})-4-(3,4-dichlorophenyl)-3-(2-thienylmethylcarbamoyl)piperazin-1-yl]-1,1-difluoro-2-oxo-ethanesulfonyl fluoride

SMILES c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)C(F)(F)S(=O)(=O)F

Canonical_SMILES O=C([C@@H]1CN(CCN1c1ccc(c(c1)Cl)Cl)C(=O)C(S(=O)(=O)F)(F)F)NCc1cccs1

InChI 1/C18H16Cl2F3N3O4S2/c19-13-4-3-11(8-14(13)20)26-6-5-25(17(28)18(21,22)32(23,29)30)10-15(26)16(27)24-9-12-2-1-7-31-12/h1-4,7-8,15H,5-6,9-10H2,(H,24,27)/f/h24H

InChI_3D 1S/C18H16Cl2F3N3O4S2/c19-13-4-3-11(8-14(13)20)26-6-5-25(17(28)18(21,22)32(23,29)30)10-15(26)16(27)24-9-12-2-1-7-31-12/h1-4,7-8,15H,5-6,9-10H2,(H,24,27)/t15-/m0/s1

AuxInfo 1/1/N:1,4,2,3,14,13,6,5,17,15,7,10,8,9,16,11,12,18,31,32,26,27,28,21,20,19,22,23,24,25,29,30/E:(21,22)(29,30)/F:m/E:m/CRV:32.6/rA:48cCCCCCCCCCCCCCCCCCCNNNOOOOFFFSSClClHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;;;;s13;;s11s15;s10;s12;s7s13s16;s12s14s15;s11s17;d11;d12;;;s18;s18;;s6s10;s18d24d25s28;s8;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s21;/rC:4.947,-.93,0;1.7327,3.7639,0;1.7371,4.7639,0;4.1005,-.3948,0;-.0024,3.7665,0;5.7147,-.2893,0;.8674,3.2626,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;2.0804,1.9435,0;.8674,-2.2476,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.0014,-2.7476,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;1.4406,2.712,0;1.7334,-2.7476,0;-.3647,-4.1136,0;-1.3647,-2.3816,0;.5014,-3.6136,0;-.4986,-1.8816,0;-1.7307,-3.7476,0;5.348,.6415,0;-.8647,-3.2476,0;.8717,6.2677,0;-.8722,5.2729,0;4.9799,-1.4289,0;2.1654,3.5132,0;2.1708,5.0126,0;3.6362,-.5803,0;-.435,3.5158,0;6.1992,-.413,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;3.2387,2.5825,0;

Duplicates CHEMBL5190212

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190212.sdf

Formula	C₁₈H₁₆Cl₂F₃N₃O₄S₂
MW	530.37
InChIKey	XXHWCBTXYNBHLO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.7
logP	4.7552
PSA	123.41
MR	121.864
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.26283
PM7_Total_Energy_ev	-6449.63373
PM7_Electronic_Energy_ev	-50633.17309
PM7_Dipole_Debye	2.62464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	441.96
PM7_COSMO_Volue_cubic_ang	527.77
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.988479064349578
OPENEYE_Name	2-[(3~{S})-4-(3,4-dichlorophenyl)-3-(2-thienylmethylcarbamoyl)piperazin-1-yl]-1,1-difluoro-2-oxo-ethanesulfonyl fluoride
SMILES	c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)C(F)(F)S(=O)(=O)F
Canonical_SMILES	O=C([C@@H]1CN(CCN1c1ccc(c(c1)Cl)Cl)C(=O)C(S(=O)(=O)F)(F)F)NCc1cccs1
InChI	1/C18H16Cl2F3N3O4S2/c19-13-4-3-11(8-14(13)20)26-6-5-25(17(28)18(21,22)32(23,29)30)10-15(26)16(27)24-9-12-2-1-7-31-12/h1-4,7-8,15H,5-6,9-10H2,(H,24,27)/f/h24H
InChI_3D	1S/C18H16Cl2F3N3O4S2/c19-13-4-3-11(8-14(13)20)26-6-5-25(17(28)18(21,22)32(23,29)30)10-15(26)16(27)24-9-12-2-1-7-31-12/h1-4,7-8,15H,5-6,9-10H2,(H,24,27)/t15-/m0/s1
AuxInfo	1/1/N:1,4,2,3,14,13,6,5,17,15,7,10,8,9,16,11,12,18,31,32,26,27,28,21,20,19,22,23,24,25,29,30/E:(21,22)(29,30)/F:m/E:m/CRV:32.6/rA:48cCCCCCCCCCCCCCCCCCCNNNOOOOFFFSSClClHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;s5d8;d4;;;;s13;;s11s15;s10;s12;s7s13s16;s12s14s15;s11s17;d11;d12;;;s18;s18;;s6s10;s18d24d25s28;s8;s9;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s21;/rC:4.947,-.93,0;1.7327,3.7639,0;1.7371,4.7639,0;4.1005,-.3948,0;-.0024,3.7665,0;5.7147,-.2893,0;.8674,3.2626,0;.8673,5.2678,0;-.0069,4.7716,0;4.3456,.5763,0;2.0804,1.9435,0;.8674,-2.2476,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.0014,-2.7476,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;1.4406,2.712,0;1.7334,-2.7476,0;-.3647,-4.1136,0;-1.3647,-2.3816,0;.5014,-3.6136,0;-.4986,-1.8816,0;-1.7307,-3.7476,0;5.348,.6415,0;-.8647,-3.2476,0;.8717,6.2677,0;-.8722,5.2729,0;4.9799,-1.4289,0;2.1654,3.5132,0;2.1708,5.0126,0;3.6362,-.5803,0;-.435,3.5158,0;6.1992,-.413,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;3.2387,2.5825,0;
Duplicates	CHEMBL5190212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190212.sdf